CID 54728575

Chembl511191

Structural Information

Molecular Formula
C22H22FNO4
SMILES
CCCCCN1C2=C(C=C(C=C2)CC3=CC=C(C=C3)F)C(=C(C1=O)C(=O)O)O
InChI
InChI=1S/C22H22FNO4/c1-2-3-4-11-24-18-10-7-15(12-14-5-8-16(23)9-6-14)13-17(18)20(25)19(21(24)26)22(27)28/h5-10,13,25H,2-4,11-12H2,1H3,(H,27,28)
InChIKey
OKEFQLWBQZIUAU-UHFFFAOYSA-N
Compound name
6-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1-pentylquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

383.1533 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.16058 191.3
[M+Na]+ 406.14252 200.0
[M-H]- 382.14602 194.0
[M+NH4]+ 401.18712 201.6
[M+K]+ 422.11646 193.5
[M+H-H2O]+ 366.15056 181.3
[M+HCOO]- 428.15150 207.1
[M+CH3COO]- 442.16715 219.1
[M+Na-2H]- 404.12797 191.2
[M]+ 383.15275 193.6
[M]- 383.15385 193.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe